tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane

C21H30FN3O2 — CID 144973678

IUPACtert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane
SMILESCC.Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H24FN3O2.C2H6/c1-13-16-9-10-22(18(24)25-19(2,3)4)12-17(16)23(21-13)11-14-5-7-15(20)8-6-14;1-2/h5-8H,9-12H2,1-4H3;1-2H3
InChIKeyQPWAOPWLRYFAGY-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.70
Rot. Bonds2

About tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane

tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane (PubChem CID 144973678) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane
PubChem CID144973678
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Nametert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane
SMILESCC.Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H24FN3O2.C2H6/c1-13-16-9-10-22(18(24)25-19(2,3)4)12-17(16)23(21-13)11-14-5-7-15(20)8-6-14;1-2/h5-8H,9-12H2,1-4H3;1-2H3
InChIKeyQPWAOPWLRYFAGY-UHFFFAOYSA-N
XLogP4.70
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 130214335
tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 130214336
1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-methylpyrrolidin-3-yl)ethanone
CID 130214516
tert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 69158608
4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carbonitrile
CID 130214604
2-[3-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid
CID 130214591
1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-morpholin-2-ylethanone
CID 130214502
tert-butyl 1-ethyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;ethane
CID 171530601
1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]propan-1-one
CID 144973664
2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
CID 130214391
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
4-[(4-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid
CID 134307085

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane?
The IUPAC name of tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane (CID 144973678) is tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane.
What is the SMILES notation for tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane?
The canonical SMILES for tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane is CC.Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane?
The InChIKey is QPWAOPWLRYFAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2.C2H6/c1-13-16-9-10-22(18(24)25-19(2,3)4)12-17(16)23(21-13)11-14-5-7-15(20)8-6-14;1-2/h5-8H,9-12H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane?
tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane has a molecular weight of 375.49 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane is sourced from PubChem (CID 144973678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).